Pitfalls in the application of statistics to chemical data: the determination of the partition ratio $$K_{\mathrm{ow} }$$ K ow as a case in point

Autor:	Keith B. Oldham, Jan C. Myland, Donald Mackay, J. Mark Parnis
Rok vydání:	2018
Předmět:	Logarithm Applied Mathematics 010401 analytical chemistry Chemical data Better than Expected General Chemistry Replicate 010501 environmental sciences 01 natural sciences 0104 chemical sciences Partition coefficient Statistical simulation Point (geometry) Algorithm 0105 earth and related environmental sciences Mathematics
Zdroj:	Journal of Mathematical Chemistry. 56:1407-1427
ISSN:	1572-8897 0259-9791
DOI:	10.1007/s10910-018-0862-0
Popis:	Nowadays those who make replicate measurements of physicochemical properties usually employ spreadsheets or handheld devices to perform averaging and other statistical operations. Using the determination of a partition ratio as an exemplary procedure, and employing statistical simulation, we examine errors that can arise by unthinking reliance on “clicking”. Alternative, more soundly based, procedures are advocated. A serendipitous result is that the logarithm of a partition ratio behaves statistically much better than expected.
Databáze:	OpenAIRE
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